National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 21August 2020
NIST Standard Reference Database 101
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IIExperimental data
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IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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I.B.1.b.3.

List of Diatomics

  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Cu Zn Ga Ge As Se Br Kr I
H H2
H2+
H2-
HD
D2
HeH
HeH+
LiH
LiH+
LiH-
BeH
BeH+
BeH-
BH
BH+
BH-
CH
CH+
CH-
NH
NH+
NH-
OH
OH+
OH-
DO
HF
HF+
HF-
DF
NeH
NeH+
NaH
NaH+
NaH-
MgH
MgH+
MgH-
AlH
AlH+
AlH-
SiH
SiH+
SiH-
PH
PH+
PH-
HS
HS+
HS-
DS
HCl
HCl+
HCl-
DCl
ArH+ KH
KH+
CaH
CaH+
ScH
ScH+
TiH   CrH
CrH+
CuH ZnH
ZnH+
GaH
GaH+
GeH
GeH+
AsH
AsH+
HSe
HSe+
HSe-
HBr
HBr+
HBr-
KrH+ HI
HI+
He HeH
HeH+
He2+ HeLi+                                                            
Li LiH
LiH+
LiH-
HeLi+ Li2
Li2+
Li2-
LiBe LiB LiC LiN
LiN+
LiO
LiO+
LiO-
LiF
LiF+
LiF-
LiNe+ NaLi
NaLi+
NaLi-
LiMg LiAl   LiP LiS
LiS+
LiCl
LiCl+
LiCl-
  LiK                       LiBr
LiBr+
LiBr-
  LiI
Be BeH
BeH+
BeH-
  LiBe Be2
Be2+
Be2-
BeB BeC BeN
BeN+
BeN-
BeO
BeO+
BeO-
BeF
BeF+
BeF-
  NaBe BeMg       BeS
BeS+
BeS-
BeCl
BeCl+
BeCl-
                               
B BH
BH+
BH-
  LiB BeB B2
B2+
B2-
BC
BC+
BC-
BN
BN+
BN-
BO
BO+
BO-
BF
BF+
BF-
      BAl BSi BP BS
BS+
BS-
BCl
BCl+
BCl-
                  BGa       BBr    
C CH
CH+
CH-
  LiC BeC BC
BC+
BC-
C2
C2+
C2-
CN
CN+
CN-
CO
CO+
CO-
CF
CF+
CF-
      AlC SiC
SiC+
SiC-
CP
CP+
CP-
CS
CS+
CS-
CCl
CCl+
CCl-
    CaC               GeC   CSe
CSe+
CSe-
CBr    
N NH
NH+
NH-
  LiN
LiN+
BeN
BeN+
BeN-
BN
BN+
BN-
CN
CN+
CN-
N2
N2+
N2-
NO
NO+
NO-
NF
NF+
NF-
    MgN AlN
AlN+
AlN-
SiN
SiN+
SiN-
PN
PN+
PN-
NS
NS+
NS-
NCl
NCl+
NCl-
        TiN         GaN   AsN NSe NBr    
O OH
OH+
OH-
DO
  LiO
LiO+
LiO-
BeO
BeO+
BeO-
BO
BO+
BO-
CO
CO+
CO-
NO
NO+
NO-
O2
O2+
O2-
FO
FO+
FO-
  NaO
NaO+
NaO-
MgO
MgO+
MgO-
AlO
AlO+
AlO-
SiO
SiO+
SiO-
PO
PO+
PO-
SO
SO+
SO-
ClO
ClO+
ClO-
  KO
KO+
CaO ScO TiO VO   CuO ZnO GaO GeO
GeO+
AsO SeO
SeO+
SeO-
BrO
BrO-
  IO
F HF
HF+
HF-
DF
  LiF
LiF+
LiF-
BeF
BeF+
BeF-
BF
BF+
BF-
CF
CF+
CF-
NF
NF+
NF-
FO
FO+
FO-
F2
F2+
F2-
  NaF
NaF+
NaF-
MgF
MgF+
MgF-
AlF
AlF+
AlF-
SiF
SiF+
SiF-
PF
PF+
PF-
SF
SF+
SF-
ClF
ClF+
ClF-
  KF CaF ScF       CuF ZnF
ZnF+
ZnF-
GaF
GaF+
GeF
GeF+
AsF SeF BrF
BrF+
BrF-
  IF
Ne NeH
NeH+
  LiNe+             Ne2
Ne2+
                                             
Na NaH
NaH+
NaH-
  NaLi
NaLi+
NaLi-
NaBe       NaO
NaO+
NaO-
NaF
NaF+
NaF-
  Na2
Na2+
Na2-
NaMg NaAl     NaS NaCl
NaCl+
NaCl-
  NaK
NaK+
                      NaBr
NaBr+
NaBr-
  NaI
Mg MgH
MgH+
MgH-
  LiMg BeMg     MgN MgO
MgO+
MgO-
MgF
MgF+
MgF-
  NaMg Mg2
Mg2+
Mg2-
      MgS
MgS+
MgS-
MgCl
MgCl+
MgCl-
                               
Al AlH
AlH+
AlH-
  LiAl   BAl AlC AlN
AlN+
AlN-
AlO
AlO+
AlO-
AlF
AlF+
AlF-
  NaAl   Al2
Al2+
Al2-
  AlP AlS
AlS+
AlS-
AlCl
AlCl+
AlCl-
                  AlGa       AlBr    
Si SiH
SiH+
SiH-
      BSi SiC
SiC+
SiC-
SiN
SiN+
SiN-
SiO
SiO+
SiO-
SiF
SiF+
SiF-
        Si2
Si2+
Si2-
SiP
SiP+
SiP-
SiS
SiS+
SiS-
SiCl
SiCl+
SiCl-
                    SiGe   SiSe
SiSe+
SiBr    
P PH
PH+
PH-
  LiP   BP CP
CP+
CP-
PN
PN+
PN-
PO
PO+
PO-
PF
PF+
PF-
      AlP SiP
SiP+
SiP-
P2
P2+
P2-
PS
PS+
PS-
PCl
PCl+
PCl-
                  GaP   AsP PSe PBr    
S HS
HS+
HS-
DS
  LiS
LiS+
BeS
BeS+
BeS-
BS
BS+
BS-
CS
CS+
CS-
NS
NS+
NS-
SO
SO+
SO-
SF
SF+
SF-
  NaS MgS
MgS+
MgS-
AlS
AlS+
AlS-
SiS
SiS+
SiS-
PS
PS+
PS-
S2
S2+
S2-
SCl
SCl+
SCl-
    CaS           ZnS   GeS AsS SeS
SeS+
SeS-
SiBr+    
Cl HCl
HCl+
HCl-
DCl
  LiCl
LiCl+
LiCl-
BeCl
BeCl+
BeCl-
BCl
BCl+
BCl-
CCl
CCl+
CCl-
NCl
NCl+
NCl-
ClO
ClO+
ClO-
ClF
ClF+
ClF-
  NaCl
NaCl+
NaCl-
MgCl
MgCl+
MgCl-
AlCl
AlCl+
AlCl-
SiCl
SiCl+
SiCl-
PCl
PCl+
PCl-
SCl
SCl+
SCl-
Cl2
Cl2+
Cl2-
  KCl CaCl   TiCl     CuCl ZnCl GaCl
GaCl+
GeCl
GeCl+
AsCl SeCl BrCl
BrCl+
BrCl-
  ICl
Ar ArH+                                 Ar2
Ar2+
                             
K KH
KH+
  LiK         KO
KO+
KF   NaK
NaK+
          KCl   K2                       KBr   KI
Ca CaH
CaH+
        CaC   CaO CaF             CaS CaCl     Ca2                     CaBr    
Sc ScH
ScH+
            ScO ScF                                                
Ti TiH           TiN TiO                 TiCl                                
V               VO                                                  
Cr CrH
CrH+
                                                               
Cu CuH             CuO CuF               CuCl               Cu2                
Zn ZnH
ZnH+
            ZnO ZnF
ZnF+
ZnF-
            ZnS ZnCl                                
Ga GaH
GaH+
      BGa   GaN GaO GaF
GaF+
      AlGa   GaP   GaCl
GaCl+
                  Ga2   GaAs        
Ge GeH
GeH+
        GeC   GeO
GeO+
GeF
GeF+
        SiGe   GeS GeCl
GeCl+
                    Ge2          
As AsH
AsH+
          AsN AsO AsF           AsP AsS AsCl                   GaAs   As2 AsSe      
Se HSe
HSe+
HSe-
        CSe
CSe+
CSe-
NSe SeO
SeO+
SeO-
SeF         SiSe
SiSe+
PSe SeS
SeS+
SeS-
SeCl                       AsSe Se2
Se2+
Se2-
     
Br HBr
HBr+
HBr-
  LiBr
LiBr+
LiBr-
  BBr CBr NBr BrO
BrO-
BrF
BrF+
BrF-
  NaBr
NaBr+
NaBr-
  AlBr SiBr PBr SiBr+ BrCl
BrCl+
BrCl-
  KBr CaBr                     Br2
Br2+
Br2-
  IBr
Kr KrH+                                                                
I HI
HI+
  LiI         IO IF   NaI           ICl   KI                       IBr   I2
I2+